| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3608397
Max Phase: Preclinical
Molecular Formula: C22H31N4O12P
Molecular Weight: 574.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C22H31N4O12P/c1-4-34-39(33,35-10-16-13(28)5-17(37-16)25-7-11(2)19(29)23-21(25)31)38-14-6-18(36-15(14)9-27)26-8-12(3)20(30)24-22(26)32/h7-8,13-18,27-28H,4-6,9-10H2,1-3H3,(H,23,29,31)(H,24,30,32)/t13-,14-,15+,16+,17+,18+,39?/m0/s1
Standard InChI Key: ZKKPILTYCWGWSA-KJOYEBRGSA-N
Associated Targets(non-human)
Serum 96 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 574.48 | Molecular Weight (Monoisotopic): 574.1676 | AlogP: -0.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 213.40 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.66 | CX Basic pKa: | CX LogP: -0.73 | CX LogD: -0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: 0.61 |
References
| 1. Hayashi J, Hamada T, Sasaki I, Nakagawa O, Wada S, Urata H.. (2015) Synthesis of novel cationic spermine-conjugated phosphotriester oligonucleotide for improvement of cell membrane permeability., 25 (17): [PMID:26149182] [10.1016/j.bmcl.2015.06.071] |
Source
Source(1):